tert-butyl 5-(but-2-ynoylamino)-3,3-dimethylazepane-1-carboxylate

C17H28N2O3 — CID 146108594

IUPACtert-butyl 5-(but-2-ynoylamino)-3,3-dimethylazepane-1-carboxylate
SMILESCC#CC(=O)NC1CCN(C(=O)OC(C)(C)C)CC(C)(C)C1
InChIInChI=1S/C17H28N2O3/c1-7-8-14(20)18-13-9-10-19(12-17(5,6)11-13)15(21)22-16(2,3)4/h13H,9-12H2,1-6H3,(H,18,20)
InChIKeyCXWWKUHSFUCNQK-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.55
Rot. Bonds1

About tert-butyl 5-(but-2-ynoylamino)-3,3-dimethylazepane-1-carboxylate

tert-butyl 5-(but-2-ynoylamino)-3,3-dimethylazepane-1-carboxylate (PubChem CID 146108594) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is tert-butyl 5-(but-2-ynoylamino)-3,3-dimethylazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(but-2-ynoylamino)-3,3-dimethylazepane-1-carboxylate
PubChem CID146108594
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Nametert-butyl 5-(but-2-ynoylamino)-3,3-dimethylazepane-1-carboxylate
SMILESCC#CC(=O)NC1CCN(C(=O)OC(C)(C)C)CC(C)(C)C1
InChIInChI=1S/C17H28N2O3/c1-7-8-14(20)18-13-9-10-19(12-17(5,6)11-13)15(21)22-16(2,3)4/h13H,9-12H2,1-6H3,(H,18,20)
InChIKeyCXWWKUHSFUCNQK-UHFFFAOYSA-N
XLogP2.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 131141075
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CID 154734047
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tert-butyl 4-(prop-2-ynylamino)piperidine-1-carboxylate
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tert-butyl (4S)-4-amino-3,3-dimethylpiperidine-1-carboxylate;hydrochloride
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CID 53255659

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(but-2-ynoylamino)-3,3-dimethylazepane-1-carboxylate?
The IUPAC name of tert-butyl 5-(but-2-ynoylamino)-3,3-dimethylazepane-1-carboxylate (CID 146108594) is tert-butyl 5-(but-2-ynoylamino)-3,3-dimethylazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(but-2-ynoylamino)-3,3-dimethylazepane-1-carboxylate?
The canonical SMILES for tert-butyl 5-(but-2-ynoylamino)-3,3-dimethylazepane-1-carboxylate is CC#CC(=O)NC1CCN(C(=O)OC(C)(C)C)CC(C)(C)C1.
What is the InChIKey of tert-butyl 5-(but-2-ynoylamino)-3,3-dimethylazepane-1-carboxylate?
The InChIKey is CXWWKUHSFUCNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-7-8-14(20)18-13-9-10-19(12-17(5,6)11-13)15(21)22-16(2,3)4/h13H,9-12H2,1-6H3,(H,18,20).
What are the key properties of tert-butyl 5-(but-2-ynoylamino)-3,3-dimethylazepane-1-carboxylate?
tert-butyl 5-(but-2-ynoylamino)-3,3-dimethylazepane-1-carboxylate has a molecular weight of 308.42 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(but-2-ynoylamino)-3,3-dimethylazepane-1-carboxylate is sourced from PubChem (CID 146108594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).